carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide

C10H13NO6S — CID 54083133

IUPACcarbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)COc1ccc(COO)cc1.[C-]#[O+]
InChIInChI=1S/C9H13NO5S.CO/c1-10-16(12,13)7-14-9-4-2-8(3-5-9)6-15-11;1-2/h2-5,10-11H,6-7H2,1H3;
InChIKeyMONUCUCBUTYRQZ-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.52
Rot. Bonds6

About carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide

carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide (PubChem CID 54083133) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide.

Molecular Properties

Compound Namecarbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide
PubChem CID54083133
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Namecarbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)COc1ccc(COO)cc1.[C-]#[O+]
InChIInChI=1S/C9H13NO5S.CO/c1-10-16(12,13)7-14-9-4-2-8(3-5-9)6-15-11;1-2/h2-5,10-11H,6-7H2,1H3;
InChIKeyMONUCUCBUTYRQZ-UHFFFAOYSA-N
XLogP0.52
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide
CID 54011891
carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate
CID 54490063
N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide
CID 102675093
[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate
CID 20688515
2-(4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 17419617
N-(methylsulfamoyl)-3-(4-phenylmethoxyphenyl)propan-1-amine
CID 110612296
ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea
CID 174650306
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957
N-[2-(4-ethoxyphenyl)ethyl]ethanesulfonamide
CID 110788129
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
CID 24612073
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111271625
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide?
The IUPAC name of carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide (CID 54083133) is carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide.
What is the SMILES notation for carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide?
The canonical SMILES for carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide is CNS(=O)(=O)COc1ccc(COO)cc1.[C-]#[O+].
What is the InChIKey of carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide?
The InChIKey is MONUCUCBUTYRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S.CO/c1-10-16(12,13)7-14-9-4-2-8(3-5-9)6-15-11;1-2/h2-5,10-11H,6-7H2,1H3;.
What are the key properties of carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide?
carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide has a molecular weight of 275.28 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide is sourced from PubChem (CID 54083133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).